24/03/2020
- Discussion of the main ‘question’ for the study and which sub questions we want to answer
can we replace pure data with mixture data? I.e with mixture data there is more available, and it allows you to more readily vary the different interactions i.e different types of mixtures, being able to titrate the relative amounts of interactions by varying the concertaions of mixtures etc.
...
SB: Automated test for aggregation - good project for Peter / undergrad?
- Updated plots with bootstrapped uncertainties which now also include std dev in estimated values
...
- How to generalise the results of the alcohol-ester study?
| Code Block |
|---|
| Environment 1 | Environment 2 | Hmix(x) | rho(x) | Vexcess(x) | Hmix(x) + rho(x) | Hmix(x) + Vexcess(x) | rho(x) + Vexcess(x) | |:----------------|:----------------|----------:|---------:|-------------:|-------------------:|-----------------------:|----------------------:| | ester | halogenated | 123 | 184 | 119 | 123 | 75 | 119 | | alcohol | ester | 48 | 134 | 115 | 28 | 28 | 115 | | alcohol | ether | 36 | 136 | 111 | 23 | 13 | 111 | | halogenated | amide | 24 | 37 | 28 | 20 | 13 | 28 | | alcohol | alcohol | 44 | 193 | 169 | 15 | 15 | 169 | | ether | halogenated | 17 | 66 | 64 | 13 | 13 | 64 | | ketone | amine | 20 | 13 | 12 | 10 | 9 | 12 | | ether | ketone | 9 | 14 | 8 | 9 | 5 | 8 | | ester | ester | 10 | 25 | 21 | 6 | 4 | 21 | | alcohol | halogenated | 7 | 92 | 88 | 6 | 6 | 88 | | alcohol | amine | 10 | 125 | 95 | 6 | 4 | 95 | | alcohol | ketone | 38 | 29 | 21 | 5 | 5 | 21 | | alcohol | amide | 4 | 59 | 49 | 4 | 4 | 48 | | ketone | amide | 3 | 16 | 15 | 3 | 3 | 15 | | amine | halogenated | 2 | 26 | 20 | 2 | 2 | 20 | | ether | amine | 5 | 38 | 37 | 2 | 3 | 36 | | alcohol | aldehyde | 6 | 11 | 11 | 1 | 1 | 11 | | ether | amide | 1 | 18 | 14 | 1 | 1 | 14 | | amine | amide | 1 | 16 | 12 | 1 | 1 | 12 | | aldehyde | halogenated | 0 | 3 | 3 | 0 | 0 | 3 | | halogenated | nitro | 0 | 12 | 11 | 0 | 0 | 11 | | amine | nitro | 0 | 3 | 3 | 0 | 0 | 3 | | aldehyde | amide | 0 | 0 | 0 | 0 | 0 | 0 | | aldehyde | nitro | 0 | 1 | 1 | 0 | 0 | 1 | | ketone | thiocarbonyl | 0 | 0 | 0 | 0 | 0 | 0 | | ketone | phenol | 0 | 0 | 0 | 0 | 0 | 0 | | phenol | nitro | 0 | 0 | 0 | 0 | 0 | 0 | | phenol | amine | 0 | 0 | 0 | 0 | 0 | 0 | | ketone | halogenated | 4 | 36 | 35 | 0 | 0 | 35 | | ketone | nitro | 0 | 4 | 4 | 0 | 0 | 4 | | thiocarbonyl | phenol | 0 | 0 | 0 | 0 | 0 | 0 | | thiocarbonyl | amine | 0 | 0 | 0 | 0 | 0 | 0 | | thiocarbonyl | halogenated | 0 | 0 | 0 | 0 | 0 | 0 | | aldehyde | phenol | 0 | 3 | 3 | 0 | 0 | 3 | | phenol | amide | 0 | 0 | 0 | 0 | 0 | 0 | | phenol | halogenated | 0 | 0 | 0 | 0 | 0 | 0 | | thiocarbonyl | amide | 0 | 0 | 0 | 0 | 0 | 0 | | thiocarbonyl | nitro | 0 | 0 | 0 | 0 | 0 | 0 | | aldehyde | amine | 0 | 0 | 0 | 0 | 0 | 0 | | ether | phenol | 0 | 3 | 3 | 0 | 0 | 3 | | aldehyde | thiocarbonyl | 0 | 0 | 0 | 0 | 0 | 0 | | aldehyde | ketone | 1 | 1 | 1 | 0 | 0 | 1 | | ether | ether | 5 | 14 | 13 | 0 | 0 | 13 | | aldehyde | aldehyde | 0 | 0 | 0 | 0 | 0 | 0 | | ketone | ketone | 0 | 2 | 2 | 0 | 0 | 2 | | thiocarbonyl | thiocarbonyl | 0 | 0 | 0 | 0 | 0 | 0 | | phenol | phenol | 0 | 1 | 0 | 0 | 0 | 0 | | amine | amine | 3 | 20 | 20 | 0 | 0 | 20 | | halogenated | halogenated | 2 | 27 | 24 | 0 | 0 | 24 | | amide | amide | 0 | 2 | 2 | 0 | 0 | 2 | | nitro | nitro | 0 | 1 | 1 | 0 | 0 | 1 | | alcohol | thiocarbonyl | 0 | 0 | 0 | 0 | 0 | 0 | | alcohol | phenol | 0 | 8 | 6 | 0 | 0 | 6 | | alcohol | nitro | 0 | 14 | 10 | 0 | 0 | 10 | | ester | ether | 1 | 34 | 32 | 0 | 0 | 32 | | ester | aldehyde | 0 | 0 | 0 | 0 | 0 | 0 | | ester | ketone | 2 | 19 | 19 | 0 | 0 | 19 | | ester | thiocarbonyl | 0 | 0 | 0 | 0 | 0 | 0 | | ester | phenol | 0 | 0 | 0 | 0 | 0 | 0 | | ester | amine | 0 | 5 | 5 | 0 | 0 | 5 | | ester | amide | 1 | 22 | 18 | 0 | 0 | 18 | | ester | nitro | 0 | 4 | 3 | 0 | 0 | 3 | | ether | aldehyde | 1 | 1 | 0 | 0 | 0 | 0 | | ether | thiocarbonyl | 0 | 0 | 0 | 0 | 0 | 0 | | ether | nitro | 0 | 10 | 6 | 0 | 0 | 6 | | amide | nitro | 0 | 4 | 2 | 0 | 0 | 2 | |
...